4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide

C29H29FN8O3 — CID 58739249

IUPAC4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1nn(C)cc1N)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C29H29FN8O3/c1-35-16-22(31)24(34-35)27(39)36(2)20-11-9-17(10-12-20)13-23-32-25-26(33-23)37(14-18-7-8-18)29(41)38(28(25)40)15-19-5-3-4-6-21(19)30/h3-6,9-12,16,18H,7-8,13-15,31H2,1-2H3,(H,32,33)
InChIKeyNIYNYLQWORPNOF-UHFFFAOYSA-N
MW556.60 g/mol
LogP2.67
Rot. Bonds8

About 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide

4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 58739249) has the molecular formula C29H29FN8O3 and a molecular weight of 556.60 g/mol. Its IUPAC name is 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID58739249
Molecular FormulaC29H29FN8O3
Molecular Weight556.60 g/mol
Exact Mass556.23
IUPAC Name4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1nn(C)cc1N)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C29H29FN8O3/c1-35-16-22(31)24(34-35)27(39)36(2)20-11-9-17(10-12-20)13-23-32-25-26(33-23)37(14-18-7-8-18)29(41)38(28(25)40)15-19-5-3-4-6-21(19)30/h3-6,9-12,16,18H,7-8,13-15,31H2,1-2H3,(H,32,33)
InChIKeyNIYNYLQWORPNOF-UHFFFAOYSA-N
XLogP2.67
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 58739261
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide
CID 10076306
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 10482774
8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115099
3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
CID 163437744
benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate
CID 58739228
8-[(3-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione
CID 69115150
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide
CID 58739254
5-chloro-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 10258200
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
CID 142841378
4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
CID 10074423

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide (CID 58739249) is 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide is CN(C(=O)c1nn(C)cc1N)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.
What is the InChIKey of 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is NIYNYLQWORPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O3/c1-35-16-22(31)24(34-35)27(39)36(2)20-11-9-17(10-12-20)13-23-32-25-26(33-23)37(14-18-7-8-18)29(41)38(28(25)40)15-19-5-3-4-6-21(19)30/h3-6,9-12,16,18H,7-8,13-15,31H2,1-2H3,(H,32,33).
What are the key properties of 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide?
4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 58739249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).